2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole

C14H16F3N3OS — CID 23092423

IUPAC2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)10-1-2-12-11(9-10)19-13(21-12)22-8-7-20-5-3-18-4-6-20/h1-2,9,18H,3-8H2
InChIKeyZMUDEEBXNKBABE-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.84
Rot. Bonds4

About 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 23092423) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID23092423
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)10-1-2-12-11(9-10)19-13(21-12)22-8-7-20-5-3-18-4-6-20/h1-2,9,18H,3-8H2
InChIKeyZMUDEEBXNKBABE-UHFFFAOYSA-N
XLogP2.84
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 23092423) is 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(SCCN3CCNCC3)nc2c1.
What is the InChIKey of 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is ZMUDEEBXNKBABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c15-14(16,17)10-1-2-12-11(9-10)19-13(21-12)22-8-7-20-5-3-18-4-6-20/h1-2,9,18H,3-8H2.
What are the key properties of 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 331.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 23092423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).